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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -342.1506603 | -342.5138543 | 0.3631940 | 0.0000000 | 342.5138543 | ||||||
cm-1 | 2810.8 | 2833.7 | -23.0 | ||||||||
eV | -9310.393 | 0.348 | -9310.044 | -9320.276 | 0.351 | -9319.925 | 9.883 | -0.003 | 9.880 | 0.000 | 9320.276 |